(4R)-2-(2-chloroquinolin-3-yl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 81919
• Molecular Formular: C13H11ClN2O2S
• Molecular Mass: 294.75664
• Monoisotopic Mass: 294.02297628
• SMILES: N1C(c2cc3ccccc3nc2Cl)SC[C@H]1C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CSC(N1)c1cc2ccccc2nc1Cl
• InChI: InChI=1S/C13H11ClN2O2S/c14-11-8(12-16-10(6-19-12)13(17)18)5-7-3-1-2-4-9(7)15-11/h1-5,10,12,16H,6H2,(H,17,18)/t10-,12?/m0/s1
• InChIKey: DLLJWPKSGYMNQF-NUHJPDEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-2-(2-chloroquinolin-3-yl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4R)-2-(2-chloroquinolin-3-yl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-(2-chloro-3-quinolyl)-1,3-thiazolane-4-carboxylic acid

Database IDs

• MDL Number: MFCD00275339
• PubChem SID: 162069038
• PubChem CID: 2777927

CALCULATED PROPERTIES

• Acid pKa: 2.689026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.66165656
• LogD (pH = 7.4): -0.47246993
• Log P: 0.8027627
• Molar Refractivity: 75.0588 cm^3
• Polarizability: 30.613932 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true